Mrv1652310231917012D          

 14 13  0  0  0  0            999 V2000
 9993.1424 9992.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.4284 9993.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7139 9992.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9992 9993.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2846 9992.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9992 9994.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8577 9993.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5730 9992.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2863 9993.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5730 9991.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1424 9991.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8577 9991.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4284 9991.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8577 9992.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00096

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
XKJVEVRQMLKSMO-SSDOTTSWSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.44345390081851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-1.0340262470000003

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.9251914717112886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.086703991163821

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0751445556736625

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.37890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-homocitric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00096

> <GENERIC_NAME>
(2R)-Homocitric acid

> <SYNONYMS>
(R)-2-Hydroxy-1,2,4-butanetricarboxylate; (R)-2-Hydroxy-1,2,4-butanetricarboxylic acid; (R)-2-Hydroxybutane-1,2,4-tricarboxylate; (R)-2-hydroxybutane-1,2,4-tricarboxylic acid; (R)-homocitric acid; 2-Hydroxybutane-1,2,4-tricarboxylate; 3-Hydroxy-3-carboxyadipate; 3-Hydroxy-3-carboxyadipic acid; Homocitrate; Homocitric acid

$$$$